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用密度泛函方法,在ROB3LYP/SDD//ROB3LYP/LANL2MB水平上,对Cu(Ⅱ)-Co(Ⅱ)异双核配合物进行了理论计算,优化得到了它的单、三重态的平衡几何构型,计算了它们的谐振动频率.结果表明:该配合物分子的三重态比单重态稳定,电子自旋布居高度集中在Cu和Co原子上,体系中存在较弱的自旋离域效应.体系的前线分子轨道主要由Cu和Co原子的d轨道和配体原子的p轨道构成,这种构成有利于配体原子与Cu、Co原子之间的电子转移.期望这些研究为这类配合物的合成及分子组装分析研究提供理论参考.
The density functional theory method was used to calculate the equilibrium structure of Cu (Ⅱ) -Co (Ⅱ) heterobinuclear complex at ROB3LYP / SDD // ROB3LYP / LANL2MB level. Type and calculated their harmonic vibration frequencies.The results show that the triplet state of the complex is more stable than that of the singlet state and the electron spin population is highly concentrated on the Cu and Co atoms and the system has a weak spin ionization Effect.The frontier molecular orbital of the system consists mainly of the d orbital of the Cu and Co atoms and the p orbital of the ligand atom which facilitates the electron transfer between the ligand atoms and the Cu and Co atoms Complex synthesis and molecular assembly analysis provides a theoretical reference.